update_rectangular_matrix Subroutine

public subroutine update_rectangular_matrix(shi, shj, mblk, m)

@brief Add contribution of the 1e-integral block to the rectangular matrix @param[in] shi first shell data @param[in] shj second shell data @param[in] mblk square block of 1e integrals passed as 1D array @param[inout] m rectangular matrix of 1-e integral contribution @author Igor S. Gerasimov @date Oct, 2022 Initial release

Arguments

Type IntentOptional Attributes Name
type(shell_t), intent(in) :: shi
type(shell_t), intent(in) :: shj
real(kind=REAL64), intent(in), CONTIGUOUS :: mblk(:)
real(kind=REAL64), intent(inout), CONTIGUOUS :: m(:,:)

Called by

proc~~update_rectangular_matrix~~CalledByGraph proc~update_rectangular_matrix update_rectangular_matrix proc~basis_overlap basis_overlap proc~basis_overlap->proc~update_rectangular_matrix proc~get_structures_ao_overlap get_structures_ao_overlap proc~get_structures_ao_overlap->proc~basis_overlap proc~huckel_guess huckel_guess proc~huckel_guess->proc~basis_overlap proc~get_structures_ao_overlap_c get_structures_ao_overlap_C proc~get_structures_ao_overlap_c->proc~get_structures_ao_overlap proc~guess_huckel guess_huckel proc~guess_huckel->proc~huckel_guess proc~guess_huckel_c guess_huckel_C proc~guess_huckel_c->proc~guess_huckel